1-(4-fluorophenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]cyclopropane-1-carboxamide

• ChemBase ID: 645200
• Molecular Formular: C19H25FN2O2
• Molecular Mass: 332.4124032
• Monoisotopic Mass: 332.19000627
• SMILES: C1(C(=O)N[C@@H]2[C@@H](N3CCCCC3)COC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H25FN2O2/c20-15-6-4-14(5-7-15)19(8-9-19)18(23)21-16-12-24-13-17(16)22-10-2-1-3-11-22/h4-7,16-17H,1-3,8-13H2,(H,21,23)/t16-,17-/m0/s1
• InChIKey: WNFXAJZRTWMLLH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-(4-fluorophenyl)-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.994674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3669077
• LogD (pH = 7.4): 2.0801473
• Log P: 2.5757484
• Molar Refractivity: 90.1502 cm^3
• Polarizability: 35.17274 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.01
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4